# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C
_database_code_depnum_ccdc_archive 'CCDC 1975427'
loop_
_audit_author_name
_audit_author_address
'Henry Nkabyo'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
trans-bis(N,N-diethyl-N?-(3,4,5-trimethoxybenzoyl)thioureato-S,O)-palladium(II)
_chemical_name_common            ?
_chemical_melting_point          213-215
_chemical_formula_moiety         'C30 H42 N4 O8 Pd S2'
_chemical_formula_sum            'C30 H42 N4 O8 Pd S2'
_chemical_formula_weight         757.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7250(5)
_cell_length_b                   8.4230(5)
_cell_length_c                   12.8460(7)
_cell_angle_alpha                89.463(2)
_cell_angle_beta                 85.447(2)
_cell_angle_gamma                79.772(2)
_cell_volume                     819.97(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3884
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.32

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.473
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   0.821
_exptl_transmission_factor_max   0.884
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'symmetry-related measurement'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32625
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.590
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4245
_reflns_number_gt                3884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.8680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4245
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.000000 0.500000 0.500000 0.01169(6) Uani 1 2 d S . P . .
S1 S 0.16884(6) 0.38469(6) 0.62786(4) 0.01669(10) Uani 1 1 d . . . . .
O1 O 0.18358(16) 0.42892(16) 0.38440(10) 0.0151(3) Uani 1 1 d . . . . .
O5 O 0.73274(18) 0.24284(17) -0.00254(11) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.90251(17) 0.19122(17) 0.17326(11) 0.0199(3) Uani 1 1 d . . . . .
O3 O 0.38464(18) 0.33692(18) 0.00358(10) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.43987(19) 0.32692(18) 0.46991(12) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.5099(2) 0.28163(19) 0.63630(12) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.4473(2) 0.3345(2) 0.28535(14) 0.0129(3) Uani 1 1 d . . . . .
C6 C 0.3459(2) 0.3672(2) 0.38956(14) 0.0123(3) Uani 1 1 d . . . . .
C9 C 0.3605(2) 0.3574(2) 0.19399(14) 0.0146(4) Uani 1 1 d . . . . .
H12 H 0.239474 0.395230 0.197299 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6291(2) 0.2792(2) 0.28134(15) 0.0141(4) Uani 1 1 d . . . . .
H11 H 0.686173 0.263906 0.342663 0.017 Uiso 1 1 calc R U . . .
C4 C 0.4729(3) 0.2746(2) 0.75032(14) 0.0163(4) Uani 1 1 d . . . . .
H5 H 0.381381 0.364883 0.772548 0.020 Uiso 1 1 calc R U . . .
H4 H 0.578380 0.285357 0.783866 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6386(2) 0.2688(2) 0.09298(15) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.4554(2) 0.3236(2) 0.09773(15) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.3827(2) 0.3308(2) 0.57218(14) 0.0133(3) Uani 1 1 d . . . . .
C11 C 0.7240(2) 0.2472(2) 0.18527(15) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.6928(2) 0.2190(2) 0.59365(15) 0.0170(4) Uani 1 1 d . . . . .
H9 H 0.772014 0.221100 0.648350 0.020 Uiso 1 1 calc R U . . .
H10 H 0.725314 0.289659 0.538257 0.020 Uiso 1 1 calc R U . . .
C14 C 0.9886(3) 0.1508(3) 0.26675(16) 0.0226(4) Uani 1 1 d . . . . .
H13 H 0.976308 0.245256 0.309808 0.034 Uiso 1 1 calc R U . . .
H15 H 1.111520 0.110025 0.249311 0.034 Uiso 1 1 calc R U . . .
H14 H 0.935826 0.069793 0.303975 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1981(3) 0.3893(3) 0.00468(16) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.138936 0.314448 0.044011 0.033 Uiso 1 1 calc R U . . .
H20 H 0.163666 0.394347 -0.065610 0.033 Uiso 1 1 calc R U . . .
H19 H 0.166543 0.494262 0.036391 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4142(3) 0.1188(2) 0.78587(16) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.312366 0.105345 0.750946 0.033 Uiso 1 1 calc R U . . .
H1 H 0.385095 0.123026 0.859964 0.033 Uiso 1 1 calc R U . . .
H2 H 0.508006 0.029510 0.769188 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7172(3) 0.0475(2) 0.55076(17) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.677436 -0.021863 0.603707 0.033 Uiso 1 1 calc R U . . .
H6 H 0.839764 0.009802 0.530372 0.033 Uiso 1 1 calc R U . . .
H7 H 0.649702 0.046742 0.491215 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7706(3) 0.0770(3) -0.03348(17) 0.0261(5) Uani 1 1 d . . . . .
H16 H 0.832398 0.014213 0.019268 0.039 Uiso 1 1 calc R U . . .
H17 H 0.842658 0.065797 -0.098317 0.039 Uiso 1 1 calc R U . . .
H18 H 0.662262 0.039605 -0.042165 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 1.9889(12) . ?
Pd1 O1 1.9889(12) 2_566 ?
Pd1 S1 2.2809(5) . ?
Pd1 S1 2.2809(5) 2_566 ?
S1 C5 1.7315(18) . ?
O1 C6 1.276(2) . ?
O5 C12 1.375(2) . ?
O5 C15 1.429(2) . ?
O4 C11 1.372(2) . ?
O4 C14 1.428(2) . ?
O3 C10 1.362(2) . ?
O3 C13 1.429(2) . ?
N1 C6 1.316(2) . ?
N1 C5 1.351(2) . ?
N2 C5 1.339(2) . ?
N2 C4 1.473(2) . ?
N2 C2 1.481(2) . ?
C7 C9 1.393(3) . ?
C7 C8 1.395(2) . ?
C7 C6 1.499(2) . ?
C9 C10 1.392(2) . ?
C8 C11 1.388(2) . ?
C4 C3 1.517(3) . ?
C12 C11 1.397(3) . ?
C12 C10 1.405(3) . ?
C2 C1 1.525(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 O1 180.0 . 2_566 ?
O1 Pd1 S1 94.50(4) . . ?
O1 Pd1 S1 85.50(4) 2_566 . ?
O1 Pd1 S1 85.50(4) . 2_566 ?
O1 Pd1 S1 94.50(4) 2_566 2_566 ?
S1 Pd1 S1 180.0 . 2_566 ?
C5 S1 Pd1 107.25(6) . . ?
C6 O1 Pd1 128.89(12) . . ?
C12 O5 C15 113.38(15) . . ?
C11 O4 C14 116.41(15) . . ?
C10 O3 C13 116.92(15) . . ?
C6 N1 C5 127.82(16) . . ?
C5 N2 C4 122.17(15) . . ?
C5 N2 C2 120.54(15) . . ?
C4 N2 C2 117.10(15) . . ?
C9 C7 C8 120.66(17) . . ?
C9 C7 C6 120.23(16) . . ?
C8 C7 C6 119.11(17) . . ?
O1 C6 N1 131.55(17) . . ?
O1 C6 C7 114.09(16) . . ?
N1 C6 C7 114.36(15) . . ?
C10 C9 C7 119.74(17) . . ?
C11 C8 C7 119.59(17) . . ?
N2 C4 C3 112.82(15) . . ?
O5 C12 C11 120.67(17) . . ?
O5 C12 C10 119.63(17) . . ?
C11 C12 C10 119.66(17) . . ?
O3 C10 C9 125.10(17) . . ?
O3 C10 C12 114.93(16) . . ?
C9 C10 C12 119.96(17) . . ?
N2 C5 N1 114.18(16) . . ?
N2 C5 S1 117.57(14) . . ?
N1 C5 S1 128.23(14) . . ?
O4 C11 C8 123.94(17) . . ?
O4 C11 C12 115.66(16) . . ?
C8 C11 C12 120.39(17) . . ?
N2 C2 C1 113.22(15) . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.078


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetoitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2081968'
loop_
_audit_author_name
_audit_author_address
'Henry Nkabyo'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 N4 O8 Pt S2'
_chemical_formula_sum            'C30 H42 N4 O8 Pt S2'
_chemical_formula_weight         845.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7345(4)
_cell_length_b                   8.4242(4)
_cell_length_c                   12.8464(6)
_cell_angle_alpha                89.7690(10)
_cell_angle_beta                 85.716(2)
_cell_angle_gamma                79.422(2)
_cell_volume                     820.47(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3443
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    4.458
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17291
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         26.626
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3440
_reflns_number_gt                3440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+1.2125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3440
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.000000 0.500000 0.500000 0.01108(5) Uani 1 2 d S . P . .
S1 S 0.16850(8) 0.38356(8) 0.62793(5) 0.01713(13) Uani 1 1 d . . . . .
O1 O 0.1839(2) 0.4344(2) 0.38336(14) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.9038(3) 0.1931(2) 0.17429(15) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.4391(3) 0.3275(3) 0.47019(17) 0.0149(4) Uani 1 1 d . . . . .
O4 O 0.3855(3) 0.3364(3) 0.00330(14) 0.0214(4) Uani 1 1 d . . . . .
O3 O 0.7341(3) 0.2420(2) -0.00176(15) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.5103(3) 0.2797(3) 0.63641(17) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.3464(3) 0.3696(3) 0.38938(19) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.4480(3) 0.3368(3) 0.28557(19) 0.0142(5) Uani 1 1 d . . . . .
C11 C 0.3825(3) 0.3303(3) 0.5722(2) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.6298(3) 0.2819(3) 0.2821(2) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.686878 0.267541 0.343565 0.019 Uiso 1 1 calc R U . . .
C4 C 0.7254(3) 0.2486(3) 0.1859(2) 0.0168(5) Uani 1 1 d . . . . .
C7 C 0.3606(3) 0.3592(3) 0.1934(2) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.239564 0.397075 0.196257 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6395(4) 0.2696(3) 0.0934(2) 0.0177(5) Uani 1 1 d . . . . .
C14 C 0.6925(3) 0.2161(3) 0.5939(2) 0.0174(5) Uani 1 1 d . . . . .
H14A H 0.771728 0.216653 0.648945 0.021 Uiso 1 1 calc R U . . .
H14B H 0.725248 0.287350 0.539382 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4563(4) 0.3244(3) 0.0979(2) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.4732(4) 0.2725(3) 0.7505(2) 0.0170(5) Uani 1 1 d . . . . .
H12A H 0.381444 0.363098 0.772894 0.020 Uiso 1 1 calc R U . . .
H12B H 0.578491 0.282713 0.784473 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9902(4) 0.1521(4) 0.2679(2) 0.0225(6) Uani 1 1 d . . . . .
H8A H 0.975598 0.246114 0.311933 0.034 Uiso 1 1 calc R U . . .
H8B H 1.113588 0.113127 0.250594 0.034 Uiso 1 1 calc R U . . .
H8C H 0.939503 0.069605 0.303888 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7165(4) 0.0450(3) 0.5493(2) 0.0213(5) Uani 1 1 d . . . . .
H15A H 0.674306 -0.024393 0.600871 0.032 Uiso 1 1 calc R U . . .
H15B H 0.839246 0.005657 0.530290 0.032 Uiso 1 1 calc R U . . .
H15C H 0.650901 0.046114 0.488620 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4146(4) 0.1158(3) 0.7850(2) 0.0217(5) Uani 1 1 d . . . . .
H13A H 0.313794 0.102258 0.749009 0.032 Uiso 1 1 calc R U . . .
H13B H 0.384009 0.120175 0.858917 0.032 Uiso 1 1 calc R U . . .
H13C H 0.509075 0.026301 0.768905 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1984(4) 0.3891(4) 0.0040(2) 0.0225(6) Uani 1 1 d . . . . .
H10A H 0.139751 0.314321 0.043049 0.034 Uiso 1 1 calc R U . . .
H10B H 0.163916 0.393867 -0.066332 0.034 Uiso 1 1 calc R U . . .
H10C H 0.166105 0.494271 0.035887 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7702(4) 0.0756(4) -0.0330(2) 0.0269(6) Uani 1 1 d . . . . .
H9A H 0.829458 0.011835 0.020307 0.040 Uiso 1 1 calc R U . . .
H9B H 0.843883 0.062888 -0.097050 0.040 Uiso 1 1 calc R U . . .
H9C H 0.661341 0.040481 -0.043256 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 1.9932(18) . ?
Pt1 O1 1.9932(18) 2_566 ?
Pt1 S1 2.2802(6) . ?
Pt1 S1 2.2802(6) 2_566 ?
S1 C11 1.734(3) . ?
O1 C1 1.283(3) . ?
O2 C4 1.370(3) . ?
O2 C8 1.429(3) . ?
N1 C1 1.316(3) . ?
N1 C11 1.349(3) . ?
O4 C6 1.365(3) . ?
O4 C10 1.433(3) . ?
O3 C5 1.374(3) . ?
O3 C9 1.431(4) . ?
N2 C11 1.343(3) . ?
N2 C12 1.475(3) . ?
N2 C14 1.477(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.395(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.400(4) . ?
C7 C6 1.389(4) . ?
C5 C6 1.404(4) . ?
C14 C15 1.528(4) . ?
C12 C13 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 O1 180.0 . 2_566 ?
O1 Pt1 S1 95.36(5) . . ?
O1 Pt1 S1 84.64(5) 2_566 . ?
O1 Pt1 S1 84.64(5) . 2_566 ?
O1 Pt1 S1 95.36(5) 2_566 2_566 ?
S1 Pt1 S1 180.0 . 2_566 ?
C11 S1 Pt1 106.87(9) . . ?
C1 O1 Pt1 127.99(16) . . ?
C4 O2 C8 116.5(2) . . ?
C1 N1 C11 128.5(2) . . ?
C6 O4 C10 116.8(2) . . ?
C5 O3 C9 113.4(2) . . ?
C11 N2 C12 122.0(2) . . ?
C11 N2 C14 120.6(2) . . ?
C12 N2 C14 117.2(2) . . ?
O1 C1 N1 131.6(2) . . ?
O1 C1 C2 113.8(2) . . ?
N1 C1 C2 114.6(2) . . ?
C3 C2 C7 120.7(2) . . ?
C3 C2 C1 119.1(2) . . ?
C7 C2 C1 120.2(2) . . ?
N2 C11 N1 114.3(2) . . ?
N2 C11 S1 117.46(19) . . ?
N1 C11 S1 128.2(2) . . ?
C4 C3 C2 119.6(2) . . ?
O2 C4 C3 124.0(2) . . ?
O2 C4 C5 115.8(2) . . ?
C3 C4 C5 120.2(2) . . ?
C6 C7 C2 119.4(2) . . ?
O3 C5 C4 120.4(2) . . ?
O3 C5 C6 119.9(2) . . ?
C4 C5 C6 119.7(2) . . ?
N2 C14 C15 113.3(2) . . ?
O4 C6 C7 124.8(2) . . ?
O4 C6 C5 114.8(2) . . ?
C7 C6 C5 120.4(2) . . ?
N2 C12 C13 112.7(2) . . ?

_refine_diff_density_max         2.530
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.107

